LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 3.62799 3.62799 3.62799 Created orthogonal box = (0 -58.5032 0) to (29.2498 58.5032 3.62799) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.04997 4.04997 3.62799 Created 522 atoms create_atoms CPU = 0.000440121 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.04997 4.04997 3.62799 Created 522 atoms create_atoms CPU = 0.000272989 secs 522 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXpTpOOu/ffield.reax.Fe_O_C_H with DATE: 2011-02-18 System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (3) fix qeq/reax, perpetual, copy from (2) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Deleted 12 atoms, new total = 1032 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 5 20 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : real Current step : 0 Per MPI rank memory allocation (min/avg/max) = 743.7 | 743.7 | 743.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -102412.66 0 -102412.66 -1863.0108 116 0 -103401.53 0 -103401.53 -52063.962 Loop time of 96.9606 on 1 procs for 116 steps with 1032 atoms 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -102412.656402 -103401.433945 -103401.52507 Force two-norm initial, final = 344.597 4.62142 Force max component initial, final = 81.5215 0.450882 Final line search alpha, max atom move = 0.0848276 0.0382473 Iterations, force evaluations = 116 203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.026 | 86.026 | 86.026 | 0.0 | 88.72 Neigh | 0.28183 | 0.28183 | 0.28183 | 0.0 | 0.29 Comm | 0.032546 | 0.032546 | 0.032546 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 10.611 | 10.611 | 10.611 | 0.0 | 10.94 Other | | 0.009218 | | | 0.01 Nlocal: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17136 ave 17136 max 17136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 560972 ave 560972 max 560972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560972 Ave neighs/atom = 543.578 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : real Current step : 116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 744.4 | 744.4 | 744.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116 0 -103401.53 0 -103401.53 -52063.962 12416.466 468 0 -105137.65 0 -105137.65 -6465.8839 11841.049 Loop time of 143.625 on 1 procs for 352 steps with 1032 atoms 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -103401.52507 -105137.549949 -105137.649881 Force two-norm initial, final = 15089.1 226.726 Force max component initial, final = 15056.1 171.883 Final line search alpha, max atom move = 5.89409e-06 0.00101309 Iterations, force evaluations = 352 375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.57 | 129.57 | 129.57 | 0.0 | 90.22 Neigh | 0.5393 | 0.5393 | 0.5393 | 0.0 | 0.38 Comm | 0.039878 | 0.039878 | 0.039878 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 13.286 | 13.286 | 13.286 | 0.0 | 9.25 Other | | 0.1873 | | | 0.13 Nlocal: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15796 ave 15796 max 15796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 583140 ave 583140 max 583140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583140 Ave neighs/atom = 565.058 Neighbor list builds = 3 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 5 20 1 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (4) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 742.9 | 742.9 | 742.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -105137.65 0 -105137.65 -6465.8839 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1032 atoms 419.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15894 ave 15894 max 15894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 582774 ave 582774 max 582774 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582774 Ave neighs/atom = 564.703 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 742.9 | 742.9 | 742.9 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -4559.2 -105137.65 25.422857 117.00637 3.9806712 -6465.8839 -6551.5569 876.5661 -20722.352 191.1157 2.2931627 1496.8355 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1032 atoms 186.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15894 ave 15894 max 15894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 582774 ave 582774 max 582774 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 643752 ave 643752 max 643752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 643752 Ave neighs/atom = 623.791 Neighbor list builds = 0 Dangerous builds = 0 1032 -4559.19997329649 eV 2.29316274512003 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:04:03